N'-(cyclohexylmethyl)-5-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-oxo-1,2-thiazole-4-carboximidamide

C23H27N5O2S — CID 59798025

IUPACN'-(cyclohexylmethyl)-5-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-oxo-1,2-thiazole-4-carboximidamide
SMILESCc1ccc(Oc2ccc(Nc3s[nH]c(=O)c3/C(N)=N/CC3CCCCC3)cc2)cn1
InChIInChI=1S/C23H27N5O2S/c1-15-7-10-19(14-25-15)30-18-11-8-17(9-12-18)27-23-20(22(29)28-31-23)21(24)26-13-16-5-3-2-4-6-16/h7-12,14,16,27H,2-6,13H2,1H3,(H2,24,26)(H,28,29)
InChIKeyTXADGOUFTHRCAR-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.96
Rot. Bonds7

About N'-(cyclohexylmethyl)-5-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-oxo-1,2-thiazole-4-carboximidamide

N'-(cyclohexylmethyl)-5-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-oxo-1,2-thiazole-4-carboximidamide (PubChem CID 59798025) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is N'-(cyclohexylmethyl)-5-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-oxo-1,2-thiazole-4-carboximidamide.

Molecular Properties

Compound NameN'-(cyclohexylmethyl)-5-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-oxo-1,2-thiazole-4-carboximidamide
PubChem CID59798025
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC NameN'-(cyclohexylmethyl)-5-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-oxo-1,2-thiazole-4-carboximidamide
SMILESCc1ccc(Oc2ccc(Nc3s[nH]c(=O)c3/C(N)=N/CC3CCCCC3)cc2)cn1
InChIInChI=1S/C23H27N5O2S/c1-15-7-10-19(14-25-15)30-18-11-8-17(9-12-18)27-23-20(22(29)28-31-23)21(24)26-13-16-5-3-2-4-6-16/h7-12,14,16,27H,2-6,13H2,1H3,(H2,24,26)(H,28,29)
InChIKeyTXADGOUFTHRCAR-UHFFFAOYSA-N
XLogP4.96
TPSA105.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(cyclohexylmethyl)-5-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-oxo-1,2-thiazole-4-carboximidamide?
The IUPAC name of N'-(cyclohexylmethyl)-5-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-oxo-1,2-thiazole-4-carboximidamide (CID 59798025) is N'-(cyclohexylmethyl)-5-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-oxo-1,2-thiazole-4-carboximidamide.
What is the SMILES notation for N'-(cyclohexylmethyl)-5-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-oxo-1,2-thiazole-4-carboximidamide?
The canonical SMILES for N'-(cyclohexylmethyl)-5-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-oxo-1,2-thiazole-4-carboximidamide is Cc1ccc(Oc2ccc(Nc3s[nH]c(=O)c3/C(N)=N/CC3CCCCC3)cc2)cn1.
What is the InChIKey of N'-(cyclohexylmethyl)-5-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-oxo-1,2-thiazole-4-carboximidamide?
The InChIKey is TXADGOUFTHRCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-15-7-10-19(14-25-15)30-18-11-8-17(9-12-18)27-23-20(22(29)28-31-23)21(24)26-13-16-5-3-2-4-6-16/h7-12,14,16,27H,2-6,13H2,1H3,(H2,24,26)(H,28,29).
What are the key properties of N'-(cyclohexylmethyl)-5-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-oxo-1,2-thiazole-4-carboximidamide?
N'-(cyclohexylmethyl)-5-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-oxo-1,2-thiazole-4-carboximidamide has a molecular weight of 437.57 g/mol, XLogP of 4.96, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(cyclohexylmethyl)-5-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-oxo-1,2-thiazole-4-carboximidamide is sourced from PubChem (CID 59798025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).